[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate

C19H27NO5 — CID 57341496

IUPAC[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-7-17(24-13(2)21)16(20-18(22)25-19(3,4)5)12-14-8-10-15(23-6)11-9-14/h7-11,16-17H,1,12H2,2-6H3,(H,20,22)/t16-,17-/m1/s1
InChIKeyIGUAJKIBSZJOEK-IAGOWNOFSA-N
MW349.43 g/mol
LogP3.25
Rot. Bonds7

About [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate

[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate (PubChem CID 57341496) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate
PubChem CID57341496
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-7-17(24-13(2)21)16(20-18(22)25-19(3,4)5)12-14-8-10-15(23-6)11-9-14/h7-11,16-17H,1,12H2,2-6H3,(H,20,22)/t16-,17-/m1/s1
InChIKeyIGUAJKIBSZJOEK-IAGOWNOFSA-N
XLogP3.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone
CID 157273392
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate
CID 58868039
[(3S,4S)-5-(4-methoxyphenyl)-4-[(9-phenylfluoren-9-yl)amino]pent-1-en-3-yl] acetate
CID 101117246
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate?
The IUPAC name of [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate (CID 57341496) is [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate?
The canonical SMILES for [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate is C=C[C@@H](OC(C)=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate?
The InChIKey is IGUAJKIBSZJOEK-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27NO5/c1-7-17(24-13(2)21)16(20-18(22)25-19(3,4)5)12-14-8-10-15(23-6)11-9-14/h7-11,16-17H,1,12H2,2-6H3,(H,20,22)/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate?
[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate has a molecular weight of 349.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate is sourced from PubChem (CID 57341496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).